Cyanidin 3-(3'',6''-dimalonylglucoside)
| Internal ID | 79584d63-73e5-46d2-b6c1-ec71c7fd063b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
| IUPAC Name | 3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)OC(=O)CC(=O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)OC(=O)CC(=O)O)O)O)O)O)O |
| InChI | InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/p+1/t18-,23-,24-,26+,27-/m1/s1 |
| InChI Key | CXGHPQSURHQOBH-MQWSOPDOSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C27H25O17+ |
| Molecular Weight | 621.50 g/mol |
| Exact Mass | 621.10917432 g/mol |
| Topological Polar Surface Area (TPSA) | 268.00 Ų |
| XlogP | 0.00 |
| Cyanidin 3-O-3'',6''-O-dimalonylglucoside |
| 171828-60-7 |
| 3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| CHEBI:80425 |
| DTXSID701295017 |
| Cyanidin 3-(3,6-dimalonylglucoside) |
| 3-O-(3,6-Di-O-malonyl-b-D-glucopyranoside) |
| Cyanidin 3-O-(3,6-Di-O-malonyl-b-D-glucopyranoside) |
| Q27149474 |
| 3-{[(2S,3R,4S,5R,6R)-4-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1$l^{4}-chromen-1-ylium |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.37% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.30% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.11% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.22% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.13% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.46% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.16% | 83.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.39% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.16% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 84.72% | 90.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.65% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.90% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.37% | 95.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.05% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.95% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.85% | 94.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.25% | 82.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.68% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.24% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Allium sativum |
| Allium schoenoprasum |
| Zea mays |
| PubChem | 23724697 |
| LOTUS | LTS0132043 |
| wikiData | Q27149474 |